Quercetin 5,3'-dimethyl ether
PubChem CID
14162696
Structure
Molecular Formula
Synonyms
- 3',5-Di-O-methyl quercetin
- 40554-94-7
- Quercetin 5,3'-dimethyl ether
- Quercetin 5,3 inverted exclamation marka-dimethyl ether
- 3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxychromen-4-one
Molecular Weight
330.29 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2007-02-09
- Modify:2025-01-25
Description
Quercetin 5,3'-dimethyl ether has been reported in Heliotropium stenophyllum with data available.
Chemical Structure Depiction
3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxychromen-4-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C17H14O7/c1-22-11-5-8(3-4-10(11)19)17-16(21)15(20)14-12(23-2)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
NKJWZTPASPJYBA-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)OC)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C17H14O7
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- 3',5-Di-O-methyl quercetin
- 40554-94-7
- Quercetin 5,3'-dimethyl ether
- Quercetin 5,3 inverted exclamation marka-dimethyl ether
- 3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxychromen-4-one
- 3',5-O-dimethylquercetin
- Quercetin 5,3a?dimethyl ether
- CHEMBL2043329
- HY-N12274
- LMPK12112547
- FS-7398
- DA-57299
- 3,4',7-trihydroxyl-3',5-dimethoxyflavone
- CS-0897131
- G90785
- 3,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-4H-chromen-4-one
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
330.29 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
1.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
330.07395278 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
330.07395278 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
105 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
517
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)
Polyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=NKJWZTPASPJYBA-UHFFFAOYSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- Japan Chemical Substance Dictionary (Nikkaji)
- KNApSAcK Species-Metabolite DatabaseQuercetin 5,3'-dimethyl etherhttp://www.knapsackfamily.com/knapsack_core/info.php?sname=C_ID&word=C00004641
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Quercetin 5,3'-dimethyl etherhttps://www.wikidata.org/wiki/Q105180626LOTUS Treehttps://lotus.naturalproducts.net/
- LIPID MAPSQuercetin 5,3'-dimethyl etherhttps://lipidmaps.org/databases/lmsd/LMPK12112547Lipid Classificationhttps://www.lipidmaps.org/
- Metabolomics WorkbenchQuercetin 5,3'-dimethyl etherhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=25630
- Springer Nature
- Wikidataquercetin 5,3'-dimethyl etherhttps://www.wikidata.org/wiki/Q105180626
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388147644https://pubchem.ncbi.nlm.nih.gov/substance/388147644
CONTENTS